Information card for entry 7110771

Structure parameters

• Formula: C38 H54 F6 N8 O6 S2 Tl2
• Calculated formula: C38 H54 F6 N8 O6 S2 Tl2
• SMILES: FC(S(=O)(=O)[O-])(F)F.N12CCNCc3cccc(c3)CNCCN(CCNCc3cc(CNCC1)ccc3)CCNCc1cc(CNCC2)ccc1.[Tl+].FC(F)(F)S(=O)(=O)[O-].[Tl+]
• Title of publication: Steric constraint generating large through-space 1H–203,205Tl coupling in a dithallium(I) cryptate
• Authors of publication: Howarth, Oliver W.; Nelson, Jane; McKee, Vickie
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 1
• Pages of publication: 21
• a: 9.5074 ± 0.0002 Å
• b: 9.5074 ± 0.0002 Å
• c: 29.7005 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2324.97 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.6885 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No